2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane

C26H31FN6O3 — CID 169130030

About 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane

2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane (PubChem CID 169130030) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane.

Molecular Properties

• Compound Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane
• PubChem CID: 169130030
• Molecular Formula: C26H31FN6O3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane
• SMILES: CC.CC(=O)CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1
• InChI: InChI=1S/C24H25FN6O3.C2H6/c1-16(32)14-31(11-8-22-28-18-6-2-3-7-19(18)29-22)12-9-23-30-21(15-34-23)24(33)27-13-20-17(25)5-4-10-26-20;1-2/h2-7,10,15H,8-9,11-14H2,1H3,(H,27,33)(H,28,29);1-2H3
• InChIKey: FDRWSROZPBEVQE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane?

The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane (CID 169130030) is 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane.

What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane?

The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane is CC.CC(=O)CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1.

What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane?

The InChIKey is FDRWSROZPBEVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3.C2H6/c1-16(32)14-31(11-8-22-28-18-6-2-3-7-19(18)29-22)12-9-23-30-21(15-34-23)24(33)27-13-20-17(25)5-4-10-26-20;1-2/h2-7,10,15H,8-9,11-14H2,1H3,(H,27,33)(H,28,29);1-2H3.

What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane?

2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane has a molecular weight of 494.57 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethyl-(2-oxopropyl)amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide;ethane is sourced from PubChem (CID 169130030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).